9-(3-chloro-4-methylphenyl)-4-(4-methoxyphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 205070
• Molecular Formular: C25H20ClNO4
• Molecular Mass: 433.8836
• Monoisotopic Mass: 433.10808581
• SMILES: c12c3CN(c4cc(c(cc4)C)Cl)COc3ccc1c(cc(=O)o2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C25H20ClNO4/c1-15-3-6-17(11-22(15)26)27-13-21-23(30-14-27)10-9-19-20(12-24(28)31-25(19)21)16-4-7-18(29-2)8-5-16/h3-12H,13-14H2,1-2H3
• InChIKey: MCGSFGHGTOLJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(3-chloro-4-methylphenyl)-4-(4-methoxyphenyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-(3-chloro-4-methylphenyl)-4-(4-methoxyphenyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164260980
• PubChem CID: 1771812

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.789775
• LogD (pH = 7.4): 5.789775
• Log P: 5.789775
• Molar Refractivity: 129.7554 cm^3
• Polarizability: 45.786316 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds